The new SARS-CoV-2 has greatly affected our lives, and our laboratory is doing its best to understand and model the molecular mechanism of the recognition between the virus and the epithelial cells. In this manuscript, which is a great idea and major study by João PGLM Rodrigues et al., communicated in BioRxiv, we have contributed to understand why some species can be infected by SARS-CoV-2 and others cannot.
Apparently, tiny differences in the interface formed during the initial steps of infection make the cut. The Spike protein of the SARS-CoV-2 and its specific epithelial receptor, ACE2 could have small variations in the interface they form when they bind, which they in turn can make a huge difference. This paper describes the discovery of specific conserved amino acid residues of charged nature, that if changed, the ACE2 can stop recognizing the virus. Other residues, of polar residues, can have this effect too.
It is very interesting that the program HADDOCK, developed by Prof. Bonvin in Utrecht University, with a refinement protocol that we initially developed (Kastritis & Bonvin, 2010), could discriminate between species that get COVID-19 and species that do not get COVID-19 only based on energetics.
João shares his models through his github by developing a server that everyone can enjoy!
Read all about it here!